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Mark R Pederson
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, ...
Physical review B 46 (11), 6671, 1992
233931992
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, ...
Physical Review B 48 (7), 4978, 1993
8351993
Infrared intensities and Raman-scattering activities within density-functional theory
D Porezag, MR Pederson
Physical Review B 54 (11), 7830, 1996
6741996
Nanocapillarity in fullerene tubules
MR Pederson, JQ Broughton
Physical Review Letters 69 (18), 2689, 1992
5521992
Variational mesh for quantum-mechanical simulations
MR Pederson, KA Jackson
Physical Review B 41 (11), 7453, 1990
5301990
Accurate forces in a local-orbital approach to the local-density approximation
K Jackson, MR Pederson
Physical Review B 42 (6), 3276, 1990
4421990
Magnetic anisotropy barrier for spin tunneling in Mn 12 O 12 molecules
MR Pederson, SN Khanna
Physical Review B 60 (13), 9566, 1999
3671999
Towards structure–property–function relationships for eumelanin
P Meredith, BJ Powell, J Riesz, SP Nighswander-Rempel, MR Pederson, ...
Soft Matter 2 (1), 37-44, 2006
3262006
Optimization of Gaussian basis sets for density-functional calculations
D Porezag, MR Pederson
Physical Review A 60 (4), 2840, 1999
3171999
Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction
MR Pederson, RA Heaton, CC Lin
The Journal of chemical physics 80 (5), 1972-1975, 1984
2491984
Designer magnetic superatoms
JU Reveles, PA Clayborne, AC Reber, SN Khanna, K Pradhan, P Sen, ...
Nature Chemistry 1 (4), 310-315, 2009
2342009
Raman-active modes of a− GeSe 2 and a− GeS 2: A first-principles study
K Jackson, A Briley, S Grossman, DV Porezag, MR Pederson
Physical Review B 60 (22), R14985, 1999
2291999
Polarizabilities, charge states, and vibrational modes of isolated fullerene molecules
MR Pederson, AA Quong
Physical Review B 46 (20), 13584, 1992
2201992
Pseudoenergies for simulations on metallic systems
MR Pederson, KA Jackson
Physical Review B 43 (9), 7312, 1991
2041991
Density‐functional theory with self‐interaction correction: Application to the lithium moleculea)
MR Pederson, RA Heaton, CC Lin
The Journal of chemical physics 82 (6), 2688-2699, 1985
1981985
Communication: Self-interaction correction with unitary invariance in density functional theory
MR Pederson, A Ruzsinszky, JP Perdew
The Journal of Chemical Physics 140 (12), 121103, 2014
1932014
Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules
DC Patton, DV Porezag, MR Pederson
Physical Review B 55 (12), 7454, 1997
1811997
Electron transport through molecular junctions
NA Zimbovskaya, MR Pederson
Physics Reports 509 (1), 1-87, 2011
1782011
Magnetic transition in Mn n (n= 2–8) clusters
MR Pederson, F Reuse, SN Khanna
Physical Review B 58 (9), 5632, 1998
1681998
Application of the generalized-gradient approximation to rare-gas dimers
DC Patton, MR Pederson
Physical Review A 56 (4), R2495, 1997
1681997
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